LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -43.6838 0) to (53.4971 43.6838 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1757 atoms create_atoms CPU = 0.000739813 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1757 atoms create_atoms CPU = 0.000604868 secs 1757 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 14 22 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 58 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.322 | 9.322 | 9.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12131.087 0 -12131.087 -798.56726 62 0 -12193.224 0 -12193.224 -13991.368 Loop time of 2.51576 on 1 procs for 62 steps with 3456 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12131.0870381 -12193.2145499 -12193.2241152 Force two-norm initial, final = 50.5611 0.331083 Force max component initial, final = 8.03775 0.0916057 Final line search alpha, max atom move = 1 0.0916057 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.491 | 2.491 | 2.491 | 0.0 | 99.02 Neigh | 0.007942 | 0.007942 | 0.007942 | 0.0 | 0.32 Comm | 0.008697 | 0.008697 | 0.008697 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008128 | | | 0.32 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11977 ave 11977 max 11977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335794 ave 335794 max 335794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335794 Ave neighs/atom = 97.1626 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.322 | 9.322 | 9.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -12193.224 0 -12193.224 -13991.368 41387.1 69 0 -12194.969 0 -12194.969 -1335.2048 41003.871 Loop time of 0.206758 on 1 procs for 7 steps with 3456 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12193.2241152 -12194.9637885 -12194.9685698 Force two-norm initial, final = 515.695 0.553706 Force max component initial, final = 399.745 0.121247 Final line search alpha, max atom move = 5.42629e-05 6.57919e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2036 | 0.2036 | 0.2036 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002537 | | | 1.23 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11769 ave 11769 max 11769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335315 ave 335315 max 335315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335315 Ave neighs/atom = 97.024 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.952 | 8.952 | 8.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12194.969 0 -12194.969 -1335.2048 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11879 ave 11879 max 11879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 337643 ave 337643 max 337643 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337643 Ave neighs/atom = 97.6976 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.952 | 8.952 | 8.952 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -12194.969 -12194.969 53.171363 87.367656 8.8266595 -1335.2048 -1335.2048 0.75920339 -4005.0701 -1.3036656 2.2888789 1655.7623 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11879 ave 11879 max 11879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 337643 ave 337643 max 337643 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675286 ave 675286 max 675286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675286 Ave neighs/atom = 195.395 Neighbor list builds = 0 Dangerous builds = 0 3456 -12194.9685697638 eV 2.28887888744416 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02